3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(morpholin-4-yl)quinoline

• ChemBase编号: 486476
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(nc2c(c1)cccc2)N1CCOCC1)c1n(Cc2noc(c2)C)ccn1
• Canonical SMILES: Cc1onc(c1)Cn1ccnc1c1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H21N5O2/c1-15-12-17(24-28-15)14-26-7-6-22-20(26)18-13-16-4-2-3-5-19(16)23-21(18)25-8-10-27-11-9-25/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: GRZDINAFZVSPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(morpholin-4-yl)quinoline
• IUPAC传统名: 3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}-2-(morpholin-4-yl)quinoline
• 别名: 3-{1-[(5-methylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6516335
• LogD (pH = 7.4): 3.1038675
• Log P: 3.1149294
• 摩尔折射率: 117.4311 cm^3
• 极化性: 41.586338 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4